ChemSpider 2D Image | 12-Aminolauric Acid | C12H25NO2

12-Aminolauric Acid

  • Molecular FormulaC12H25NO2
  • Average mass215.332 Da
  • Monoisotopic mass215.188522 Da
  • ChemSpider ID62862

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

12-Aminododecanoic acid [ACD/IUPAC Name]
12-Aminododecansäure [German] [ACD/IUPAC Name]
12-Aminolauric Acid
211-754-7 [EINECS]
693-57-2 [RN]
Acide 12-aminododécanoïque [French] [ACD/IUPAC Name]
Dodecanoic acid, 12-amino- [ACD/Index Name]
[693-57-2] [RN]
12-Ado-OH
12-AMINO-DODECANOIC ACID
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9042RP777G [DBID]
907502 [DBID]
MFCD00008153 [DBID]
159247_ALDRICH [DBID]
CCRIS 6171 [DBID]
LMFA01100005 [DBID]
LS-181682 [DBID]
UNII:9042RP777G [DBID]
UNII-9042RP777G [DBID]
ZINC01845814 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 349.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.3±6.0 kJ/mol
Flash Point: 165.3±20.4 °C
Index of Refraction: 1.470
Molar Refractivity: 62.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.26
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.57
Polar Surface Area: 63 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 224.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-011  (Modified Grain method)
    Subcooled liquid VP: 4.45E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  163.1
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  663 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-010  atm-m3/mole
   Group Method:   1.90E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.559E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -7.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8715
   Biowin2 (Non-Linear Model)     :   0.8460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1123  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9659  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8295
   Biowin6 (MITI Non-Linear Model):   0.8680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4860
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.93E-006 Pa (4.45E-008 mm Hg)
  Log Koa (Koawin est  ): 7.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.506 
       Octanol/air (Koa) model:  1.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.00107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7831 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  410.9
      Log Koc:  2.614 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.522E+006  hours   (1.884E+005 days)
    Half-Life from Model Lake : 4.933E+007  hours   (2.055E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.15            5.61         1000       
   Water     39.6            360          1000       
   Soil      60.1            720          1000       
   Sediment  0.074           3.24e+003    0          
     Persistence Time: 516 hr

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